[1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

C22H16F3NO6S2 — CID 118968499

IUPAC[1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc3c(SCCOCc4ccccc4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H16F3NO6S2/c23-22(24,25)34(29,30)32-26-20(27)16-8-4-7-15-18(10-9-17(19(15)16)21(26)28)33-12-11-31-13-14-5-2-1-3-6-14/h1-10H,11-13H2
InChIKeyGIFODODBNIYIEK-UHFFFAOYSA-N
MW511.50 g/mol
LogP4.53
Rot. Bonds8

About [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate

[1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (PubChem CID 118968499) has the molecular formula C22H16F3NO6S2 and a molecular weight of 511.50 g/mol. Its IUPAC name is [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
PubChem CID118968499
Molecular FormulaC22H16F3NO6S2
Molecular Weight511.50 g/mol
Exact Mass511.04
IUPAC Name[1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate
SMILESO=C1c2cccc3c(SCCOCc4ccccc4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H16F3NO6S2/c23-22(24,25)34(29,30)32-26-20(27)16-8-4-7-15-18(10-9-17(19(15)16)21(26)28)33-12-11-31-13-14-5-2-1-3-6-14/h1-10H,11-13H2
InChIKeyGIFODODBNIYIEK-UHFFFAOYSA-N
XLogP4.53
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate (CID 118968499) is [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is O=C1c2cccc3c(SCCOCc4ccccc4)ccc(c23)C(=O)N1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
The InChIKey is GIFODODBNIYIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO6S2/c23-22(24,25)34(29,30)32-26-20(27)16-8-4-7-15-18(10-9-17(19(15)16)21(26)28)33-12-11-31-13-14-5-2-1-3-6-14/h1-10H,11-13H2.
What are the key properties of [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate?
[1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate has a molecular weight of 511.50 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dioxo-6-(2-phenylmethoxyethylsulfanyl)benzo[de]isoquinolin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118968499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).